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There is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Environmentally safe, but effective insecticides that address the problems of resistance are required. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques. QSAR modeling is suited to identify the key structural features and/or physicochemical properties explaining an activity and to propose candidate molecules for further evaluation by laboratory tests. Homology modeling is useful to approximate the 3D structure of proteins of interest. Pharmacophore modeling is a powerful means to capture the chemical features responsible for an activity and to identify new potentially active compounds via the virtual screening of databases. Fugacity modeling and a wealth of other modeling paradigms are useful for risk assessment in vector borne disease control.
The third edition of this excellent textbook for advanced students
in material science, chemistry, physics, biology, engineering, or
for researchers needing background knowledge in surface and
A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.
Due to the lower costs of nickel catalysts and the high abundance of nickel complexes, enantioselective nickel-mediated transformations have received a continuous and growing attention in recent years. This book demonstrates the diversity of chemistry catalysed by chiral nickel catalysts. Discussing several different enantioselective transformations, this book presents the impressive range of uses that have been found for novel and already known nickel chiral catalysts, from basic organic transformations to completely novel methodologies including fascinating one-pot domino and multicomponent reactions. This much-needed book is ideal for researchers and industrialists in organic chemistry, synthesis and medicinal chemistry.
In volume III/21 a compilation is given of all reported experimental data on superconducting materials from the discovery of this phenomenon. The presented data include not only the superconducting properties related to a given material, but also the full metallurgical and crystallographical characterization. The compilation is not restricted to the superconducting properties, but is extended to other low temperature physical properties, which are explicitly given in a particular column. The substances are arranged alphabetically by the base element, i.e. that element with the highest concentration in an alloy or compound. Only original and critically reviewed experimental data are retained.
Newly updated throughout, and covering all 118 elements, this crystal-clear guide to the periodic table illuminates the basic concepts of chemistry as it traces the history and development of our knowledge of the material world. In this fascinating volume, Albert Stwertka makes complex ideas and terms easily understandable, drawing upon engaging historical anecdotes and everyday examples to clarify the text, which is complemented by numerous illustrations, many in full color. Since the third edition, six new elements have been officially named, including nihonium, moscovium, and tennessine. The fourth edition provides thorough coverage of these new developments and the latest discoveries, including updated versions of all 119 periodic tables found within the volume. Stwertka has brought the information about the elements in the third edition up-to-date, based on the most recent research. He discusses the newest applications of the elements in the fields of astronomy, aviation, and computer technology-from nanomedicine's use of platinum to battle cancer to the role of lithium in powering Tesla cars. Bringing the periodic table into the 21st century, this engrossing guide to the elements will fascinate everyone curious about the basic building blocks of the material world.
The different physical properties displayed by low molar mass organic materials and polymers are a result of their molecular organisation. In order to understand the structure - property relationship of a material it is necessary to first look at the interactions at a molecular level. This new edition of Polymer Structure Characterization provides readers with the background needed to understand the factors that influence molecular organization and how this affects the morphology and bulk physical properties of a material. In order to introduce the concepts, the book first looks at small molecular systems and builds up to complex macromolecular systems. The second edition has been fully revised and updated to include new examples and references. Topics covered include: organic crystals, liquid crystals, plastic crystals, polymer crystal growth, amorphous glassy materials, polymer surfaces and interfaces, colloids and molecular organization in liquids as well as two new chapters on self-assembly and biopolymer systems. The book is intended to provide complimentary material for a range of undergraduate and postgraduate courses in materials science, molecular chemistry and chemical physics. In addition to polymer and material scientists, the book would also be of interest to chemists and physicists studying the properties of organic materials.
The statistical mechanical theory of liquids and solutions is a fundamental area of physical sciences with important implications in other fields of science and for many industrial applications. This book introduces equilibrium statistical mechanics in general, and statistical mechanics of liquids and solutions in particular. A major theme is the intimate relationship between forces in a fluid and the fluid structure - a relationship that is paramount for the understanding of the subject of interactions in dense fluids. Using this microscopic, molecular approach, the text emphasizes clarity of physical explanations for phenomena and mechanisms relevant to fluids, addressing the structure and behavior of liquids and solutions under various conditions. A notable feature is the author's treatment of forces between particles that include nanoparticles, macroparticles, and surfaces. The book provides an expanded, in-depth treatment of simple liquids and electrolytes in the bulk and in confinement. Provides an introduction to statistical mechanics of liquids and solutions with special attention to structure and interactions. Offers an extensive presentation starting with the basics of statistical mechanics to modern aspects of the theory of liquids and solutions, including intermolecular interactions in fluids. Treats both homogeneous bulk fluids and inhomogeneous fluids near surfaces and in confinement. Takes a microscopic, molecular approach that combines physical transparency, theoretical sharpness and a pedagogical and accessible style. Gives explicit and clear textual explanations and physical interpretations for any mathematical relationships and derivations. Goes deeper than the available texts on interactions in fluids, by taking the discussion beyond simple approximations and mean field approaches. The book will be an invaluable resource for advanced undergraduate, graduate, and postgraduate students in physics, chemistry, soft matter science, surface and colloid science and related fields, as well as professionals and instructors in those areas of science.
Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.
The development of nuclear weapons during the Manhattan Project is one of the most significant scientific events of the twentieth century. This revised and updated 3rd edition explores the challenges that faced the scientists and engineers of the Manhattan Project. It gives a clear introduction to fission weapons at the level of an upper-year undergraduate physics student by examining the details of nuclear reactions, their energy release, analytic and numerical models of the fission process, how critical masses can be estimated, how fissile materials are produced, and what factors complicate bomb design. An extensive list of references and a number of exercises for self-study are included. Links are given to several freely-available spread sheets which users can use to run many of the calculations for themselves.
With a foreword from leading organic chemist Professor Paul Wender, this book collects the major developments reported in the past thirty years in the field of enantioselective reactions promoted by chiral cobalt catalysts, illustrating the power of these green catalysts to provide all types of organic reactions from the basic to completely novel methodologies. The search for new methodologies to prepare optically pure products is one of the most active areas of research in organic synthesis. Of the methods available for preparing chiral compounds, catalytic asymmetric synthesis has attracted the most attention. In particular, asymmetric transition-metal catalysis is a powerful tool for performing reactions in a highly enantioselective fashion. Efforts to develop new asymmetric transformations have previously focused on the use of rare metals such as titanium, palladium, iridium and gold. However, the ever-growing need for environmentally friendly catalytic processes has prompted chemists to focus on the more abundant and less toxic first-row transition metals, such as cobalt, to develop new catalytic systems. The ability of cobalt catalysts to adopt unexpected reaction pathways has led to an impressive number of enantioselective cobalt-promoted transformations being developed over the past three decades. These have included the synthesis of many different types of products, often under relatively mild conditions and with remarkable enantioselectivities. This book is a useful reference resource for chemists, both academic and industrial, working in organic synthesis and interested in greener or more economical catalytic alternatives.
Introduction Data extract from Landolt-Boernstein IV/25: Viscosity of Pure Organic Liquids and Binary Liquid Mixtures 1.1 Selection of data This supplement updates Landolt-Boernstein's New Series Group IV (Physical Chemistry) Volume 18, Vi- osity of Pure Organic Liquids and Binary Liquid Mixtures, published in two subvolumes in the years 2001 and 2002 [2001WOH1, 2002WOH1]. The update provides experimental data published in the years 2000 to 2006. The ?nal date for including data was December, 31st, 2006. Specialization and selection of data for this new update follows the intentions of the original volume. The focus is on non-electrolyte systems, and only data for pure liquids and binary liquid mixtures at normal pr- sure (or in some single cases at saturation vapor pressure) were taken into account for this volume. For m- tures, this data collection is restricted to binary liquid mixtures, i.e. no ternary systems and also no solutions of any solids, salts, electrolytes, polymers are included here. Surfactant solutions or micellar systems in water or other ?uids were not considered either. At least, also molten metals and metallic alloys, molten salts, molten glasses and other high-temperature melts were not taken into account. As the amount of data collected between 2000 and 2006 exceeds the available space for printing by far, the volume has an electronic version containing additional data which is available on www.landolt-boernstein.com.
How can we obtain tools able to process and exchange information at the molecular scale? In order to do this, it is necessary to activate and detect single molecules under controlled conditions. This book focuses on the generation of biologically-inspired molecular devices. These devices are based on the developments of new photonic tools able to activate and stimulate single molecule machines. Additionally, new light sensitive molecules can be selectively activated by photonic tools. These technological innovations will provide a way to control activation of single light-sensitive molecules, allowing the investigation of molecular computation in a biological environment.
In this most up-to-date handbook each chapter contains a general
introduction, followed by the principles of the immobilization and,
finally, applications. In this way, it covers the most important
approaches currently employed for the heterogenization of chiral
catalysts, including data tables, applications, reaction types and
In this thesis, Bernhard Schmidt describes his research into two fields in the chemical sciences: supramolecular and macromolecular chemistry. Schmidt first investigates cyclodextrins (CDs), which are well knowN for the formation of supramolecular host/guest complexes with hydrophobic molecules in aqueous solution. Schmidt then also examines reversible addition-fragmentation chain transfer (RAFT) polymerization as a well-suited toll for the synthesis of water-soluble end-functionalized polymers. The author skillfully combines both concepts as a powerful tool to access reversibly forming macromolecular architectures. The novel methods and architectures presented in this work are highly interesting from both a fundamental point of view as well as a basis for the design of efficient drug release systems. The work in this thesis has led to a number of publications in top peer-reviewed journals.
ADRIANO DE MAIO IReR President This publication originated from the workshop on "Control and risk prevention of dangerous materials and crisis management" that took place in Sofia, Bulgaria, in March 2009. The basic idea is that international scientific cooperation can effectively contribute to security, stability and solidarity among nations, through increased collaboration, networking and capacity-building and supporting democratic growth and economic development in Partner Countries. We are all facing new needs and threats, deriving from a world changing constantly its social, political and economic dimension and, for this reason, the international dialogue through civil science represents a way forward to comm- ment to global common issues. In fact, the Lombardy Regional Institute for Research has developed some international activities aiming at establishing networks of scientists and experts in defined areas and subjects. Through one of these activities, the Institute entered in touch with the Science for Peace and Security Programme. In this framework, we decided to share the experience of Lombardy Region on transportation of dangerous materials (half of their total transport in Italy): research and studies in civil area conducted in Lombardy Region are considered the most innovative in Europe for the results obtained. Comparison with diverse international experiences is a great opportunity of implementing present results and applying them to different applications (from civil to anti-terrorism) and extending them to countries other than Italy.
This thesis presents an experimental study of the ultrafast molecular dynamics of CO_2 DEGREES+ that are induced by a strong, near-infrared, femtosecond laser pulse. In particular, typical strong field phenomena such as tunneling ionisation, nonsequential double ionisation and photo-induced dissociation are investigated and controlled by employing an experimental technique called impulsive molecular alignment. Here, a first laser pulse fixes the molecule in space, such that the molecular dynamics can be studied as a function of the molecular geometry with a second laser pulse. The experiments are placed within the context of the study and control of ultrafast molecular dynamics, where sub-femtosecond (10 DEGREES-15 seconds) resolution in ever larger molecular systems represents the current frontier of research. The thesis presents the required background in strong field and molecular physics, femtosecond laser architecture and experimental techniques in a clear and accessible language that does not require any previous knowledge in
Easy access to information on all aspects of molecular computations Order the six-volume set today and benefit from the special introductory price full details below Computational Molecular Science is the successor of the highly acclaimed Encyclopedia of Computational Chemistry, which was published by Wiley in 1998, and is the ultimate resource on all aspects of computational chemistry and its applications in chemistry, biology and materials science. Capturing the interdisciplinary flavour of the field, authors address key topics from differing perspectives such as chemistry, biology and materials science. In order to make the material accessible to students, practitioners and researchers alike the content is presented at different depths and levels in a range of article types: *Overviews provide broad and non-technical treatment of important topics at an accessible level * Key areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced students *Focus Articles present short, technical contributions describing specific real-world issues, e.g. implementations etc. *Software Reviews feature specific software packages of high utility in the field, with an emphasis on their capabilities and implementation rather than methodology *Opinions present individual perspectives from thought leaders in the field A special focus has been placed on computations and modeling of relevant biomolecules which are essential to new developments in medicinal chemistry. Covering all areas relevant to the understanding of computational molecular methods the content is structured in the following sections: *Computer and Information Science includes a wide range of techniques and applications used in cheminformatics, such as artificial intelligence, patent information, semantic web, data mining, automated synthesis design, etc. *Electronic Structure Theory covers computations of molecules based on ab initio quantum molecular methods and density functional theory *Simulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanics *Software describes examples of commercial and shareware software packages for molecular computations and modeling *Structure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanisms *Theoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy Experience the scope of content in Computational Molecular Science for yourself with a selection of free articles available to download now: WIREs Computational Molecular Science uses all the advantages of the WIREs concept and is the logical online successor of the highly acclaimed Encyclopedia of Computational Chemistry. As a review journal WIREs Computational Molecular Science includes all the material published in the book edition and will continue to publish much more material in the future, establishing itself as THE REVIEW JOURNAL in the field of computational chemistry and biology, offering the following advantages: * An impact factor of 5.783 according to 2012 ISI Journal Citation Reports with the following Ranking: 1/47 (Mathematical & Computational Biology) and 22/152 (Chemistry Multidisciplinary) * Indexed in all major A&I services such as CAS, TRSI and Scopus * Important new forum to promote cross-disciplinary research on computational chemistry, biochemistry and materials science * Authoritative, encyclopedic resource addressing key topics from diverse research perspectives Recommend that your librarian requests a free trial for your institution,
Photodynamic Therapy: From Theory to Application brings attention to an exceptional treatment strategy, which until now has not achieved the recognition and breadth of applications it deserves. The authors, all experts and pioneers in their field, discuss the history and basic principles of PDT, as well as the fundamentals of the theory, methods, and instrumentation of clinical diagnosis and treatment of cancer. Non-oncological applications such as the use of PDT in control of parasites and noxious insects are also discussed. This book serves as a standard reference for researchers and students at all levels, clinical specialists interested in the topic and those in industry exploring new areas for development. A comprehensive exposition of both the theory and application of PDT, this book fills the gaps in the current literature by bringing together both basic understanding of the process of PDT and an expanded vision of its applications.
The presentation in the book is based on charge balance on the dust particles, number and energy balance of the constituents and atom-ion-electron interaction in the gaseous plasma. Size distribution of dust particles, statistical mechanics, Quantum effects in electron emission from and accretion on dust particles and nonlinear interaction of complex plasmas with electric and electromagnetic fields have been discussed in the book. The book introduces the reader to basic concepts and typical applications. The book should be of use to researchers, engineers and graduate students.
Electrochemical methods of chemical analysis have been widely used for many years, most especially the trusty pH electrode and conductivity meter, but also in the mass-manufactured glucose test strips which place electrochemical measurements into the hands of non-scientists. The purpose of this volume is to address advances that will enable new measurement strategies in the future. Surveying research and development advances based on new methods, materials and devices that achieve improved electroanalytical performances, this collection encompasses chip-based systems, through nanodomain approaches and soft interfaces. This book is a vital resource for graduate students and professional analytical chemists.
In this book, Samohyl and Pekar offer a consistent and general non-equilibrium thermodynamic description for a model of chemically reacting mixtures. This type of model is frequently encountered in practice and up until now, chemically reacting systems (out of equilibrium) have rarely been described in books on non-equilibrium thermodynamics. Readers of this book benefit from the systematic development of the theory; this starts with general principles, going through the applications to single component fluid systems, and finishing with the theory of mixtures, including chemical reactions. The authors describe the simplest mixture model - the linear fluid - and highlight many practical and thermodynamically consistent equations for describing transport properties and reaction kinetics for this model. Further on in the book, the authors also describe more complex models. Samohyl and Pekar take special care to clearly explain all methodology and starting axioms and they also describe in detail applied assumptions and simplifications. This book is suitable for graduate students in chemistry, materials science and chemical engineering as well as professionals working in these and related areas.
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: * Noncovalent Interactions in Density-Functional Theory * Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory * Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist * Machine Learning in Materials Science: Recent Progress and Emerging Applications * Discovering New Materials via a priori Crystal Structure Prediction * Introduction to Maximally Localized Wannier Functions * Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Intended as a textbook for courses involving preparative solid-state chemistry, this book offers clear and detailed descriptions on how to prepare a selection of inorganic materials that exhibit important optical, magnetic and electrical properties, on a laboratory scale. The text covers a wide range of preparative methods and can be read as separate, independent chapters or as a unified coherent body of work. Discussions of various chemical systems reveal how the properties of a material can often be influenced by modifications to the preparative procedure, and vice versa. References to mineralogy are made throughout the book since knowledge of naturally occurring inorganic substances is helpful in devising many of the syntheses and in characterizing the product materials.
A set of questions at the end of each chapter helps to connect theory with practice, and an accompanying solutions manual is available to instructors. This book is also of appeal to postgraduate students, post-doctoral researchers and those working in industry requiring knowledge of solid-state synthesis.
Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.
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